Metadata-Version: 2.4
Name: metatomic-torchsim
Version: 0.1.3
Summary: TorchSim integration for metatomic models
Author: Rhys Goodall, Guillaume Fraux, Filippo Bigi, Rohit Goswami
License-Expression: BSD-3-Clause
Project-URL: homepage, https://docs.metatensor.org/metatomic/latest/engines/torch-sim.html
Project-URL: documentation, https://docs.metatensor.org/metatomic/latest/engines/torch-sim.html
Project-URL: repository, https://github.com/metatensor/metatomic/tree/main/python/metatomic_torchsim
Project-URL: changelog, https://github.com/metatensor/metatomic/blob/main/python/metatomic_torchsim/CHANGELOG.md
Keywords: machine learning,molecular modeling,torch,torchsim
Classifier: Development Status :: 3 - Alpha
Classifier: Intended Audience :: Science/Research
Classifier: Operating System :: POSIX
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Topic :: Software Development :: Libraries
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Requires-Python: >=3.10
Description-Content-Type: text/markdown
License-File: LICENSE
License-File: AUTHORS
Requires-Dist: torch-sim-atomistic>=0.5
Requires-Dist: vesin<0.6,>=0.5.6
Requires-Dist: metatomic-torch<0.2,>=0.1.12
Dynamic: author
Dynamic: license-file
Dynamic: requires-dist

# `metatomic-torchsim`

[TorchSim](https://torchsim.github.io/torch-sim/) integration for metatomic
models.

This package allows you to wrap metatomic models as TorchSim `ModelInterface`
instances, enabling their use in TorchSim molecular dynamics and other
simulation workflows.

## Installation

```bash
pip install metatomic-torchsim
```

## Usage

```python
from metatomic_torchsim import MetatomicModel

# From a saved .pt model
model = MetatomicModel("model.pt", device="cuda")

# Use with TorchSim
output = model(sim_state)
energy = output["energy"]
forces = output["forces"]
stress = output["stress"]
```

For full documentation, see the [torch-sim engine
page](https://docs.metatensor.org/metatomic/latest/engines/torch-sim.html) in
metatomic documentation.
